Spin resolution of the electron-gas correlation energy: Positive same spin contributions

被引:30
作者
Gori-Giorgi, P
Perdew, JP
机构
[1] Univ Roma La Sapienza, INFM, Ctr Stat Mech, I-00185 Rome, Italy
[2] Univ Roma La Sapienza, Dipartimento Fis, I-00185 Rome, Italy
[3] Tulane Univ, Dept Phys, New Orleans, LA 70118 USA
[4] Tulane Univ, Quantum Theory Grp, New Orleans, LA 70118 USA
来源
PHYSICAL REVIEW B | 2004年 / 69卷 / 04期
关键词
D O I
10.1103/PhysRevB.69.041103
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
The negative correlation energy epsilon(c)(r(s),zeta) per particle of a uniform electron gas of density parameter r(s) and spin polarization zeta is well known, but its spin resolution into up arrowdown arrow, up arrowup arrow, and down arrowdown arrow contributions is not. Widely used estimates are incorrect, and hamper the development of reliable density functionals and pair distribution functions. For the spin resolution, we present interpolations between high- and low-density limits that agree with available quantum Monte Carlo data. In the low-density limit for zeta=0, we find that the same-spin correlation energy is unexpectedly positive, and we explain why. We also estimate the up arrow and down arrow contributions to the kinetic energy of correlation.
引用
收藏
页数:4
相关论文
共 45 条
[1]   NONLOCAL APPROXIMATION TO EXCHANGE POTENTIAL AND KINETIC-ENERGY OF AN INHOMOGENEOUS ELECTRON-GAS [J].
ALONSO, JA ;
GIRIFALCO, LA .
PHYSICAL REVIEW B, 1978, 17 (10) :3735-3743
[3]   Density-functional thermochemistry .5. Systematic optimization of exchange-correlation functionals [J].
Becke, AD .
JOURNAL OF CHEMICAL PHYSICS, 1997, 107 (20) :8554-8560
[4]  
Becke AD, 1999, J COMPUT CHEM, V20, P63, DOI 10.1002/(SICI)1096-987X(19990115)20:1<63::AID-JCC8>3.0.CO
[5]  
2-A
[6]   SPIN CORRELATIONS IN A SPIN-POLARIZED ELECTRON LIQUID [J].
CACCAMO, C ;
PIZZIMENTI, G ;
TOSI, MP .
NUOVO CIMENTO DELLA SOCIETA ITALIANA DI FISICA B-BASIC TOPICS IN PHYSICS, 1976, 31 (01) :53-70
[7]   GROUND-STATE OF THE ELECTRON-GAS BY A STOCHASTIC METHOD [J].
CEPERLEY, DM ;
ALDER, BJ .
PHYSICAL REVIEW LETTERS, 1980, 45 (07) :566-569
[8]   Dynamic correlation [J].
Cohen, AJ ;
Handy, NC .
MOLECULAR PHYSICS, 2001, 99 (07) :607-615
[9]  
DIBSON JF, UNPUB
[10]   SPIN-DENSITY FUNCTIONALS FOR THE ELECTRON CORRELATION-ENERGY WITH AUTOMATIC FREEDOM FROM ORBITAL SELF-INTERACTION [J].
DOBSON, JF .
JOURNAL OF PHYSICS-CONDENSED MATTER, 1992, 4 (39) :7877-7890